K3Ho2(PO4)3

Alexandria ALEX

Alex-ID: agm011237446 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

K3Ho2(PO4)3

Alex-ID

agm011237446

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

626.01

Å³

晶胞参数 a

9.4620

晶胞参数 b

9.4620

晶胞参数 c

9.6789

α 角

61.46

β 角

61.46

γ 角

60.01

组成

元素组成（原子分数）

组成信息

化学式

K3Ho2(PO4)3

6.00 · 15.0%

4.00 · 10.0%

6.00 · 15.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0093

eV/atom

形成能

-3.1423

eV/atom

校正后总能量

-302.0752

原始总能量

-285.2202

电子结构

间接带隙

4.9953

直接带隙

4.9953

费米能级态密度

0.0000

总磁矩

0.0001

μB

其他信息

原型 ID

A2B3C3D12_23_spg9

分解产物

K3Ho(PO4)2 HoPO4

计算时间

2024-10-31 02:23:07.155002

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011237446).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm011237446
data_agm011237446
_cell_length_a     9.46203
_cell_length_b     9.46203
_cell_length_c     9.67889
_cell_angle_alpha  61.46234
_cell_angle_beta   61.46234
_cell_angle_gamma  60.01476
_cell_volume       626.01300
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.93268 0.61193 0.51107 1.00000
  K2 K 0.61193 0.93268 0.01107 1.00000
  K3 K 0.39920 0.59338 0.26550 1.00000
  K4 K 0.59338 0.39920 0.76550 1.00000
  K5 K 0.11207 0.25004 0.24936 1.00000
  K6 K 0.25004 0.11207 0.74936 1.00000
  Ho1 Ho 0.14222 0.66133 0.04918 1.00000
  Ho2 Ho 0.66133 0.14222 0.54918 1.00000
  Ho3 Ho 0.85118 0.35270 0.96493 1.00000
  Ho4 Ho 0.35270 0.85118 0.46493 1.00000
  P1 P 0.46358 0.24443 0.24787 1.00000
  P2 P 0.24443 0.46358 0.74787 1.00000
  P3 P 0.53906 0.75413 0.77448 1.00000
  P4 P 0.75413 0.53906 0.27448 1.00000
  P5 P 0.05487 0.95573 0.24885 1.00000
  P6 P 0.95573 0.05487 0.74885 1.00000
  O1 O 0.21657 0.92092 0.28349 1.00000
  O2 O 0.92092 0.21657 0.78349 1.00000
  O3 O 0.79505 0.08205 0.71994 1.00000
  O4 O 0.08205 0.79505 0.21994 1.00000
  O5 O 0.62299 0.26869 0.09479 1.00000
  O6 O 0.26869 0.62299 0.59479 1.00000
  O7 O 0.37587 0.74192 0.92643 1.00000
  O8 O 0.74192 0.37587 0.42643 1.00000
  O9 O 0.49010 0.22884 0.40253 1.00000
  O10 O 0.22884 0.49010 0.90253 1.00000
  O11 O 0.50822 0.76924 0.62284 1.00000
  O12 O 0.76924 0.50822 0.12284 1.00000
  O13 O 0.43450 0.08299 0.27762 1.00000
  O14 O 0.08299 0.43450 0.77762 1.00000
  O15 O 0.57595 0.91377 0.73701 1.00000
  O16 O 0.91377 0.57595 0.23701 1.00000
  O17 O 0.30146 0.40739 0.21566 1.00000
  O18 O 0.40739 0.30146 0.71566 1.00000
  O19 O 0.69603 0.58936 0.80791 1.00000
  O20 O 0.58936 0.69603 0.30791 1.00000
  O21 O 0.03155 0.11859 0.09514 1.00000
  O22 O 0.11859 0.03155 0.59514 1.00000
  O23 O 0.98794 0.89234 0.90020 1.00000
  O24 O 0.89234 0.98794 0.40020 1.00000

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